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WATER27 results

Density functional: BMK

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 H2O2 H2O -1 2 5.01 -0.56 0.16 -0.18
2 H2O3 H2O -1 3 15.8 -1.15 1.22 0.04
3 H2O4 H2O -1 4 27.4 -2.27 1.02 -0.26
4 H2O5 H2O -1 5 35.9 -3.30 0.67 -0.74
5 H2O6 H2O -1 6 46.0 -3.83 4.31 0.85
6 H2O6c H2O -1 6 45.8 -3.92 3.51 0.57
7 H2O6b H2O -1 6 45.3 -4.14 1.87 -0.38
8 H2O6c2 H2O -1 6 44.3 -3.77 0.95 -0.79
9 H2O8d2d H2O -1 8 72.6 -6.63 4.47 0.70
10 H2O8s4 H2O -1 8 72.6 -6.60 4.52 0.73
11 H2O20 H2O -1 20 198.6 -24.60 2.15 -5.64
12 H2O20fc H2O -1 20 208.0 -20.78 15.53 3.45
13 H2O20fs H2O -1 20 208.0 -24.46 10.41 -0.92
14 H2O20es H2O -1 20 209.7 -24.27 9.24 -1.19
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.04 0.76 0.56
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 -0.61 0.89 0.47
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -1.46 0.90 0.21
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -6.33 1.61 -1.00
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -4.66 1.13 -0.75
20 OHmH2O OHm H2O -1 1 1 26.6 -0.11 0.45 0.26
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.67 0.59 0.18
22 OHmH2O3 OHm H2O -1 1 3 67.6 -1.61 0.78 0.03
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.89 2.70 0.16
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.18 4.09 1.28
25 OHmH2O5 OHm H2O -1 1 5 100.7 -2.88 6.43 1.94
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.50 6.17 1.70
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 1.80 4.75 2.65
MD -5.79 3.38 0.15
MAD 5.93 3.38 1.02
RMSD 9.63 4.91 1.58